Running MOLPRO quantum chemistry package

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***,CH2
r=2.109997,theta=102.400167
geometry={C;
          H1,C,r;
          H2,C,r,H1,theta}
basis=aug-cc-pVDZ
hf
orbprint,1
mp4


*** PROGRAM SYSTEM MOLPRO *** Copyright, University of Birmingham, 1997 Version 2000.1 linked 16 Oct 2001 10:58:22 ********************************************************************************************************************************** LABEL * CH2 IRIX64-6.5/sgi12(IP30) 32 bit Version DATE: 20-Nov-03 TIME: 08:11:36 ********************************************************************************************************************************** Installed patches: alphaconf2 alphalinux1 aug_cc_pvtz basisinput bccd casvb1 cc_libmol ccsdt2 cicon-fix citation citrdm citrdm_alpha2 configure cray cray2 crayf902 craysv1 decfci dft_opt doc3 dtraffix expec2 fciopt fix631g3 fujitsu fujitsuf90 fujitsunew2 fujitsuvec getmachine1 hfopen ibm_license ibmconfg1 ibmconfg2 intface libmolc2 licence_dec3 licenser-dec2 linuxeom1 masses4 mckinley mudet mxs nrstrc nufcpu openmp optconical parse3 primepower2 procedures2 rhffreq1 sgiconf1 srcmakepath1 table tripudec ********************************************************************************************************************************** SETTING R = 2.10999700 SETTING THETA = 102.40016700 SETTING BASIS = AUG-CC-PVDZ Variable memory set to 69910528 words, buffer space 158000 words Using spherical harmonics Library entry C S aug-cc-pVDZ selected for orbital group 1 Library entry C P aug-cc-pVDZ selected for orbital group 1 Library entry C D aug-cc-pVDZ selected for orbital group 1 Library entry H S aug-cc-pVDZ selected for orbital group 2 Library entry H P aug-cc-pVDZ selected for orbital group 2
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Symmetry elements: X,Y Rotational constants: 213.1135836 598.1140368 331.0807163 GHz Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -0.190010533 2 H 1.00 0.000000000 1.644402695 1.132119232 3 H 1.00 0.000000000 -1.644402695 1.132119232 Bond lengths in Bohr (Angstrom) 1--2 2.109997000 1--3 2.109997000 (1.116562408) (1.116562408) Bond angles 2--1--3 102.40016700 NUCLEAR CHARGE: 8 NUMBER OF PRIMITIVE AOS: 59 NUMBER OF SYMMETRY AOS: 57 NUMBER OF CONTRACTIONS: 41 ( 18A1 + 7B1 + 12B2 + 4A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 5.99127365 PRIMITIVE AO INTEGRALS NEGLECTED IF EXPONENTIAL FACTOR BELOW 10**(-14) CONTRACTED AO AND SO INTEGRALS NEGLECTED IF VALUE BELOW 10**(-12) Eigenvalues of metric 1 0.105E-02 0.986E-02 0.278E-01 0.533E-01 0.674E-01 0.132E+00 0.155E+00 0.360E+00 2 0.418E-01 0.195E+00 0.468E+00 0.564E+00 0.776E+00 0.171E+01 0.373E+01 3 0.944E-03 0.108E-01 0.352E-01 0.692E-01 0.115E+00 0.151E+00 0.414E+00 0.654E+00 4 0.780E-01 0.530E+00 0.677E+00 0.223E+01 Time for two-electron integrals: 0.23 SEC 91307 INTEGRALS WRITTEN OUT IN 23 RECORDS ON RECORD 1290 OF FILE 1 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 105632 BUFFER LENGTH: 12288 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 105633 RECORD LENGTH: 65536 Memory used in sort: 0.18 MW SORT1 READ 91307 AND WROTE 97502 INTEGRALS IN 3 RECORDS. CPU TIME: 0.09 SEC, REAL TIME: 0.15 SEC SORT2 READ 97502 AND WROTE 105633 INTEGRALS IN 9 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC FILE SIZES: FILE 1: 2.4 MBYTE, FILE 4: 1.6 MBYTE, TOTAL: 4.0 MBYTE 0.885 MB written to integral file OPERATOR DM FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 16 2.44 500 600 700 900 950 1000 1100 1400 1410 1200 VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0 1210 1080 1600 1650 1300 1700 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * INT CPU TIMES * 0.40 REAL TIME * 0 MIN, 0.65 SEC CPU TIME * 0 MIN, 0.42 SEC I/O TIME * 0 MIN, 5.61 SEC DISK USED * 4.02 MB **********************************************************************************************************************************
PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 4+ 4- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 3 1 1 0 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -38.87299948 36.590441 0.000000 0.000000 0.910920 0 2 0.000D+00 0.102D-01 -38.88381646 37.223531 0.000000 0.000000 0.764904 1 3 0.216D-01 0.182D-02 -38.88420624 37.117743 0.000000 0.000000 0.741618 2 4 0.528D-02 0.547D-03 -38.88424957 37.144629 0.000000 0.000000 0.743365 3 5 0.133D-02 0.131D-03 -38.88425346 37.139917 0.000000 0.000000 0.742158 4 6 0.328D-03 0.284D-04 -38.88425367 37.140056 0.000000 0.000000 0.742096 5 7 0.867D-04 0.310D-05 -38.88425367 37.140039 0.000000 0.000000 0.742013 6 8 0.107D-04 0.706D-06 -38.88425368 37.140043 0.000000 0.000000 0.741973 6 9 0.286D-05 0.126D-06 -38.88425368 37.140044 0.000000 0.000000 0.741969 0 Final occupancy: 3 0 1 0 !RHF STATE 1.1 ENERGY -38.88425368 Nuclear energy 5.99127365 One-electron energy -63.44554914 Two-electron energy 18.57002182 Virial quotient -1.00257808 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.74196925 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 2 1s 2 1s 2 1s 2 2pz 2 2py 2 2pz 2 2py 1.1 2 -11.3039 -30.1849 1.002149 0.009406 -0.025032 -0.006389 0.004418 -0.009069 -0.001248 0.000520 -0.001096 -0.000262 0.001446 0.000047 0.015860 0.001690 0.000740 0.001005 -0.003107 -0.003939 2.1 2 -0.8909 -5.5706 -0.010027 0.795616 -0.173867 -0.020376 0.184712 -0.081476 -0.003309 0.006675 -0.007242 -0.002736 -0.000409 0.587007 -0.219313 0.011389 -0.022299 -0.035854 0.002281 -0.014390 3.1 2 -0.3953 -4.4501 -0.002320 -0.427940 -0.159226 -0.097083 0.746506 -0.016784 0.044427 0.023788 -0.008278 0.027800 0.000742 0.372636 -0.040353 0.019175 0.009162 -0.015539 -0.003614 -0.008901 4.1 0 0.0355 -1.1787 0.013225 -0.089195 -0.685785 -2.706912 -0.060858 -0.323547 -0.483162 -0.001359 -0.003286 -0.011993 0.081423 -0.003044 0.963119 2.160588 0.005966 0.006256 -0.169809 -0.201239 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 2 2px 2 2px 1.2 0 0.0258 -2.8286 0.522181 0.093932 0.582161 0.010118 0.055780 0.023591 -0.010545 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 1.3 2 -0.5628 -4.6700 0.657845 -0.153610 -0.016523 0.044857 -0.001850 0.772032 -0.108431 0.046468 -0.012595 -0.023977 -0.033189 -0.020994 2.3 0 0.0599 -1.0071 -0.118617 -0.091044 -1.326332 0.003097 -0.042980 -0.050506 0.298146 5.539272 0.010537 0.013314 -0.104959 -0.102026 1 3d2- 1 3d2- 2 2px 2 2px 1.4 0 0.3636 -1.4944 0.026375 -0.061297 -0.029345 1.446865 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 16 2.44 500 600 700 900 950 1000 1100 1400 1410 1200 VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0 1210 1080 1600 1650 1300 1700 H01 AOSYM SMH MOLCAS ERIS OPER 2 5 0.34 500 600 700 1000 2100 BASINP GEOM BASIS RHF PROGRAMS * HF-SCF INT CPU TIMES * 0.05 0.40 REAL TIME * 0 MIN, 0.75 SEC CPU TIME * 0 MIN, 0.48 SEC I/O TIME * 0 MIN,16.50 SEC DISK USED * 4.02 MB **********************************************************************************************************************************
PROGRAM * MP4 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 MP4(T) terms to be evaluated (factor= 0.000) Number of core orbitals: 1 ( 1 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of external orbitals: 37 ( 15 7 11 4 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 3 Number of N-2 electron functions: 6 Number of singly external CSFs: 41 Number of doubly external CSFs: 1855 Total number of CSFs: 1897 Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.05 MW Reference energy: -38.88425368 CORR.ENERGY TOTAL ENERGY ENERGY CHANGE MP2: -0.11568236 -38.99993603 -0.11568236 MP3(D): -0.13682074 -39.02107441 -0.02113838 MP4(DQ): -0.14052997 -39.02478364 -0.00370923 MP4(SDQ): -0.14096603 -39.02521970 -0.00043606 Norm of t1 vector: 0.00033817 S-energy: -0.00043606 T1 diagnostic: 0.00530854 Norm of t2 vector: 0.04473898 P-energy: -0.14052997 Memory could be reduced to 0.3 Mword without degradation in triples CPU time for triples: 0.09 sec RESULTS ======= Reference energy -38.884253675089 Correlation energy -0.143133436199 !MP4(SDTQ) ENERGY -39.027387111288 (Triples contribution -0.00216741) Program statistics: Available memory in ccsd: 69910428 Min. memory needed in ccsd: 13128 Max. memory used in ccsd: 13956 Max. memory used in cckext: 26147 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 17 2.44 500 600 700 900 950 1000 1100 1400 1410 1200 VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0 1210 1080 1600 1650 1300 1700 1380 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 5 0.34 500 600 700 1000 2100 VAR BASINP GEOM BASIS RHF PROGRAMS * MP4 HF-SCF INT CPU TIMES * 0.15 0.05 0.40 REAL TIME * 0 MIN, 0.96 SEC CPU TIME * 0 MIN, 0.63 SEC I/O TIME * 0 MIN,20.72 SEC DISK USED * 4.02 MB ********************************************************************************************************************************** MP4(SDTQ HF-SCF -39.02738711 -38.88425368 ********************************************************************************************************************************** Variable memory released

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